(S)-N-Acetyl-L-alanyl-N-<3,3-difluoro-1-(1-methylethyl)-2,4-dioxo-4-<(2-phenylethyl)amino>butyl>-L-prolinamide | 119720-81-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-N-Acetyl-L-alanyl-N-<3,3-difluoro-1-(1-methylethyl)-2,4-dioxo-4-<(2-phenylethyl)amino>butyl>-L-prolinamide
• 英文别名: (S)-N-Acetyl-L-alanyl-N-{3,3-difluoro-1-(1-methylethyl)-2,4-dioxo-4-[(2-phenylethyl)amino]butyl}-L-prolinamide；acetyl-l-alanyl-l-prolyl-l-valyl-difluoro-N-phenylethylacetamide；(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• CAS: 119720-81-9
• 化学式: C₂₅H₃₄F₂N₄O₅
• 分子量: 508.566
• InChiKey: DIDRITFKGCLDSK-VDGAXYAQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  36
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  125
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N-乙酰-L-丙氨酸 在 戴斯-马丁氧化剂 、 1-羟基苯并三唑一水物 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 生成 (S)-N-Acetyl-L-alanyl-N-<3,3-difluoro-1-(1-methylethyl)-2,4-dioxo-4-<(2-phenylethyl)amino>butyl>-L-prolinamide
  参考文献：
  名称：

  Crystal structure of the covalent complex formed by a peptidyl .alpha.,.alpha.-difluoro-.beta.-keto amide with porcine pancreatic elastase at 1.78 .ANG. resolution

  摘要：

  DOI：

  10.1021/ja00191a039

文献信息

• Method of superposing molecular structures of compounds
  申请人：——

  公开号：US20030149533A1

  公开（公告）日：2003-08-07

  With compounds for drugs, agricultural chemicals, etc., the invention provides a novel method for superposing molecular structures of those compounds. A method for superposing molecular structures of compounds characterized-in that, upon superposing the molecular structures of a plurality of compounds, (1) the characteristic groups (atoms) of compounds are roughly divided into four types of hydrophobicity (aliphatic chain/ring, aromatic ring and halogen), hydrogen-bonding donor, hydrogen-bonding acceptor and hydrogen-bonding donor/acceptor, (2) a molecule of compound with large radius of inertia calculated from constituting characteristic groups (atoms) is fixed, superposition is performed among a set of characteristic groups (atoms) with the same nature between two molecules of compounds, and operations of translation and rotation are performed in its neighborhood, (3) when causing the superposition of characteristic groups (atoms) between molecules of compounds by the operations of translation and rotation in (2), a score is given depending on the combination between respective characteristic groups (atoms), (4) scores of superposition are summed up, and (5) said operations of (2) through (4) are repeated to find out an orientation that acquires the highest score value.

  对于药物、农药等化合物，本发明提供了一种用于叠加这些化合物分子结构的新方法。一种叠加化合物分子结构的方法，其特征在于：在叠加多个化合物的分子结构时，(1) 将化合物的特征基团（原子）大致分为疏水性（脂肪族链/环、芳香族环和卤素）、氢键供体、氢键受体和氢键供体/受体四种类型，(2) 固定一个根据特征基团（原子）的构成计算出的惯性半径较大的化合物分子、(3) 通过(2)中的平移和旋转操作使化合物分子之间的特征基团（原子）叠加时，根据各特征基团（原子）之间的组合给出分值，(4) 将叠加的分值相加，(5) 重复(2)至(4)中的操作，找出获得最高分值的取向。
• Crystal structure of the covalent complex formed by a peptidyl .alpha.,.alpha.-difluoro-.beta.-keto amide with porcine pancreatic elastase at 1.78 .ANG. resolution
  作者：Lori H. Takahashi、R. Radhakrishnan、Richard E. Rosenfield、Edgar F. Meyer、Diane Amy Trainor

  DOI：10.1021/ja00191a039

  日期：1989.4